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Golden Jubilee for Scorpionates. Recent Advances in Organometallic Chemistry and Their Role in Catalysis

This review aims to describe some recent trends in organometallic complexes containing scorpionate ligands. Particular attention will be paid to the ligands structure, reagents, and methods developed during the past decade and contextualize them within the broad field of organometallic chemistry. In fact, novel ligand design has itself become a fundamental part of most organometallic researches and many catalytic conversions have been attained by subtle modification of the metal environment through a careful choice of the ancillary ligands. This review, which is necessarily limited in scope, reports the organometallic complexes with azolylborate and azolylalkane ligands from 2008 until today and it is organized according to the metal center.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Recent advances in computing heteroatom-rich five- and six-membered ring systems

Recent developments in computer technology and the increasing efficiency and accuracy of current ab initio and density functional programs allow the investigation of increasingly complex systems. Molecules that could be treated only at the semiempirical level ten years ago can now be computed at the density functional or the MP2 level with basis sets of double-zeta quality. Very often, these calculations are accurate enough to explain experimental findings, and consequently many experimental studies are augmented by quantum chemical calculations. However, in many cases just a few kilocalories per mole may decide between different reaction mechanisms, different explanations of physical effects, or even a preferred tautomer or conformer. Since the inherent errors of MP2 and DFT calculations are still significantly larger than chemical accuracy, high-level calculations are mandatory for many problems. This holds particularly true for the investigation of reaction {A figure is presented}{A figure is presented} barriers involving bond-breaking processes. Although these problems have been recognized by many investigators, a substantial number of papers lack sufficient accuracy. This accuracy problem appears to be more severe for heteroatom-rich species than for other systems, in particular for systems with adjacent heteroatoms. However, DFT calculations were found to cope surprisingly well with the geometric parameters of most of these systems. As is common in heterocyclic chemistry, many studies concern tautomeric equilibria. While quantum chemical calculations are straightforward for the question of the most stable isomer, experiments are sometimes very demanding. Therefore, quantum chemistry can easily provide answers that may require substantial experimental effort. Comparatively few studies concern the investigation of entire reaction paths. This is much more demanding than computing a limited number of tautomers, of course, but usually provides a very detailed picture of the reaction mechanism. In certain cases, it was only possible to judge the nature of a chemical reaction on the basis of quantum chemical calculations. Most studies concerning pyrimidines originate from biochemical questions. Since these systems are dominated by hydrogen-bonding and/or dispersion contributions, methods beyond the Hartree-Fock level are mandatory. The success of quantum chemical studies in this field is impressive and many effects could be explained on the basis of these theoretical investigations.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Balanced chemical reaction does not necessarily reveal either the individual elementary reactions by which a reaction occurs or its rate law.288-16-4. In my other articles, you can also check out more blogs about 288-16-4

288-16-4, A catalyst don’t appear in the overall stoichiometry of the reaction it catalyzes, but it must appear in at least one of the elementary reactions in the mechanism for the catalyzed reaction. 288-16-4, Name is Isothiazole, molecular formula is C3H3NS. In a Article, authors is Peach£¬once mentioned of 288-16-4

Some transition metal complexes of isothiazole

Complexes of isothiazole (IT) with certain transition metals are reported. The complexes of the divalent metal ions include MHal2(IT)2 (MCu or Co; HalCl or Br), NiBr2(IT)2 and NiCl2(IT)4; MX2(IT)4 (MCu; XNO3 or ClO4) and Cu(NO3)2(IT)2; M(ClO4)2(IT)6 (MNi or Co) and Cu(ClO4)2(IT)4; trans-Co(NCS)2(IT)4 and cis-PtCl2(IT)2. Infrared spectra, magnetic properties, conductance data, and X-ray powder patterns of the complexes have been recorded and the bonding mode of the ligand is discussed. The bonding occurs through the nitrogen atom and not the sulfur atom of the isothiazole.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Critical overview on the structure and metabolism of human aldehyde oxidase and its role in pharmacokinetics

Aldehyde oxidases are molybdenum and flavin dependent enzymes characterized by a very wide substrate specificity and performing diverse reactions that include oxidations (e.g., aldehydes and aza-heterocycles), hydrolysis of amide bonds, and reductions (e.g., nitro, S-oxides and N-oxides). Oxidation reactions and amide hydrolysis occur at the molybdenum site while the reductions are proposed to occur at the flavin site. AOX activity affects the metabolism of different drugs and xenobiotics, some of which designed to resist other liver metabolizing enzymes (e.g., cytochrome P450 monooxygenase isoenzymes), raising its importance in drug development. This work consists of a comprehensive overview on aldehyde oxidases, concerning the genetic evolution of AOX, its diversity among the human population, the crystal structures available, the known catalytic reactions and the consequences in pre-clinical pharmacokinetic and pharmacodynamic studies. Analysis of the different animal models generally used for pre-clinical trials and comparison between the human (hAOX1), mouse homologs as well as the related xanthine oxidase (XOR) are extensively considered. The data reviewed also include a systematic analysis of representative classes of molecules that are hAOX1 substrates as well as of typical and well characterized hAOX1 inhibitors. The considerations made on the basis of a structural and functional analysis are correlated with reported kinetic and metabolic data for typical classes of drugs, searching for potential structural determinants that may dictate substrate and/or inhibitor specificities.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Heterocycle substituted purine derivatives as potent antiproliferative agents

The compounds of the present invention are 2,6,9-trisubstituted purine derivatives which are inhibitors of cyclin/cdk complexes. The compounds of the current invention also are potent inhibitors of human cellular proliferation. As such, the compounds of the present invention constitute pharmaceutical compositions with a pharmaceutically acceptable carrier. Such compounds are useful in treating a disorder mediated by elevated levels of cell proliferation in a mammal compared to a healthy mammal by administering to such mammal an effective amount of the compound. Examples of the compounds of the present invention are represented by the following chemical structures: 1with Y, V, A, R1, R2, R3, R4, R7, and n1 defined herein.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Synthesis and biological activity of novel comenic acid derivatives containing isoxazole and isothiazole moieties

Methyl 5-hydroxy-4-oxo-4H-pyran-2-carboxylate was synthesized by esterification of methanol with comenic acid under acidic catalysis. The obtained ester was alkylated with 3-(chloromethyl)-5-phenylisoxazole and 4,5-dichloro-3-(chloromethyl)isothiazole to afford corresponding conjugates containing isoxazole and isothiazole moieties which then were transformed into water-soluble Li-salts. During the bioassays of synthesized isoxazole and isothiazole derivatives of comenic acid in mixtures with first-line antitumor drug Temobel (Temozolomid) used in brain tumors chemotherapy, a synergetic effect was observed.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Gas phase basicities of polyfunctional molecules. Part 6: Cyanides and isocyanides

This paper gathers structural and thermochemical informations related to the gas-phase basicity of molecules containing cyanides (nitriles) and isocyanides (isonitriles) functional groups. It constitutes the sixth part of a general review devoted to gas-phase basicities of polyfunctional compounds. A large corpus of cyanides and isocyanides molecules is examined under seven major chapters. In the first one, a rapid overview of the definitions and methods leading to gas-phase basicity, GB, proton affinity, PA, and protonation entropy, DeltapS, is given. In the same chapter, several aspects of the gas phase chemistry of protonated cyanides and isocyanides are also presented. Chapters II-VI detail the protonation energetics of aliphatic, unsaturated, and heteroatom substituted (halogens, O, S, N, P) cyanides. A seventh chapter is devoted to isocyanides. Experimental data available in the literature (120 references) were reevaluated according to the presently adopted basicity scale that is the NIST database anchored to PA(NH3) = 853.6 kJ/mol and GB (NH3) = 819 kJ/mol. In this latter source, however, several erroneous values have been identified which were corrected in the present review. Structural and energetic information given by G4MP2 quantum chemistry computations on ca. 60 typical systems are presented. The present review includes the GB, PA, and DeltapS values of ca. 110 cyanides and isocyanides, and, for selected examples, is completed by a set of computed heats of formation (DeltafH) at 0 and 298 K.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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A method for inhibiting VEGF of the solid oral pharmaceutical composition (by machine translation)

The invention belongs to the field of medicine, in particular to inhibit VEGF of the formula I compound and salt solid pharmaceutical composition, the pharmaceutical use and pharmaceutical formulations, particularly with respect to the tumor, the treatment of angiogenesis. The invention also relates to the method for synthesizing the compounds. (by machine translation)

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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IMIDAZO [1,5-A]PYRIMIDINYL CARBOXAMIDE COMPOUNDS AND THEIR USE IN THE TREATMENT OF MEDICAL DISORDERS

The invention provides substituted imidazo[1,5-a]pyrimidinyl carboxamide and related organic compounds, compositions containing such compounds, medical kits, and methods for using such compounds and compositions to treat medical disorders, e.g., Gaucher disease, Parkinson’s disease, Lewy body disease, dementia, or multiple system atrophy, in a patient. Exemplary substituted imidazo[1,5-a]pyrimidinyl carboxamide compounds described herein include substituted 2-heterocyclyl-4-alkyl-imidazo[1,5-a]pyrirnidine-8-carboxamide compounds and variants thereof.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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A vascular endothelial growth factor inhibitors of the hydrochloride (by machine translation)

The invention belongs to the field of medicine, in particular to a vascular endothelial growth factor inhibitors of formula I compound hydrochloride. The invention also relates to the method for synthesizing the compounds, in pharmaceutical use and pharmaceutical formulations, particularly with respect to the tumor, the treatment of angiogenesis. (by machine translation)

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com